Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed.We compare four first-principles codes:ABINIT,Quantum ESPRESSO,EPW...Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed.We compare four first-principles codes:ABINIT,Quantum ESPRESSO,EPW,ZG,and three methods:(i)the Allen-Heine-Cardona theory using density functional perturbation theory(DFPT),(ii)the Allen-Heine-Cardona theory using Wannier function perturbation theory(WFPT),and(iii)an adiabatic non-perturbative frozen-phonon method.For these cases,we compute the real and imaginary parts of the electron-phonon self-energy in diamond and BAs,including dipoles and quadrupoles when interpolating.We find excellent agreement between software that implements the same formalism as well as good agreement between the DFPT and WFPT methods.Importantly,we find that the Deybe-Waller term is momentum dependent which impacts the mass enhancement,yielding approximate results when using the Luttinger approximations.Finally,we compare the electron-phonon spectral functions between ABINIT and EPW and find excellent agreement even away from the band edges.展开更多
基金supported by the Fonds de la Recherche Scientifique-FNRS under Grants number T.0183.23(PDR)and T.W011.23(PDR-WEAVE)supported by the Walloon Region in the strategic axe FRFS-WEL-T.J.-M.L.and C.-H.P.acknowledge support from Korean-NRF No-2023R1A2C1007297+1 种基金Computational resources have been provided by the PRACE award granting access to MareNostrum4 at Barcelona Supercomputing Center(BSC),Spain and Discoverer in SofiaTech,Bulgaria(OptoSpin project id.2020225411)by the Consortium desÉquipements de Calcul Intensif(CÉCI),funded by the FRS-FNRS under Grant No.2.5020.11 and by the Walloon Region,as well as computational resources awarded on the Belgian share of the EuroHPC LUMI supercomputer.
文摘Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed.We compare four first-principles codes:ABINIT,Quantum ESPRESSO,EPW,ZG,and three methods:(i)the Allen-Heine-Cardona theory using density functional perturbation theory(DFPT),(ii)the Allen-Heine-Cardona theory using Wannier function perturbation theory(WFPT),and(iii)an adiabatic non-perturbative frozen-phonon method.For these cases,we compute the real and imaginary parts of the electron-phonon self-energy in diamond and BAs,including dipoles and quadrupoles when interpolating.We find excellent agreement between software that implements the same formalism as well as good agreement between the DFPT and WFPT methods.Importantly,we find that the Deybe-Waller term is momentum dependent which impacts the mass enhancement,yielding approximate results when using the Luttinger approximations.Finally,we compare the electron-phonon spectral functions between ABINIT and EPW and find excellent agreement even away from the band edges.
